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Nd3DyRu2

Alexandria ALEX

Alex-ID: agm003428512 · Space group: C2/m (#12)

Basic Information

Formula
Nd3DyRu2
Alex-ID
agm003428512
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.27
ų
Cell a
4.3220
Å
Cell b
8.5062
Å
Cell c
10.6112
Å
α angle
68.90
°
β angle
78.25
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DyRu2
Nd
6.00 · 50.0%
Dy
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.1614
eV/atom
Corrected total energy
-76.8814
eV
Raw total energy
-76.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
7.1245
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Dy4Ru3 Nd7Ru3 Dy2Ru

Computed at

2022-02-23 01:02:08.166861

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003428512).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003428512
data_agm003428512
_cell_length_a     4.32198
_cell_length_b     8.50617
_cell_length_c     10.61119
_cell_angle_alpha  68.89851
_cell_angle_beta   78.24940
_cell_angle_gamma  75.28271
_cell_volume       349.27374
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.05228 0.11855 0.77690 1.00000
  Nd2 Nd 0.94772 0.88145 0.22310 1.00000
  Nd3 Nd 0.66589 0.69222 0.97600 1.00000
  Nd4 Nd 0.33411 0.30778 0.02400 1.00000
  Nd5 Nd 0.78691 0.82800 0.59818 1.00000
  Nd6 Nd 0.21309 0.17200 0.40182 1.00000
  Dy1 Dy 0.42753 0.48114 0.66379 1.00000
  Dy2 Dy 0.57247 0.51886 0.33621 1.00000
  Ru1 Ru 0.86121 0.44007 0.83751 1.00000
  Ru2 Ru 0.13879 0.55993 0.16249 1.00000
  Ru3 Ru 0.61614 0.18709 0.58063 1.00000
  Ru4 Ru 0.38386 0.81291 0.41937 1.00000
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